Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:39: 7 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 145 58 15 9381 2378 333 Max 146 59 16 9384 2411 338 Sum 10489 4231 1147 675577 172507 24217 bravais-lattice index = 14 lattice parameter (alat) = 18.2377 a.u. unit-cell volume = 4095.0842 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 190.00 number of Kohn-Sham states= 228 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 457.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 18.237746 celldm(2)= 1.000000 celldm(3)= 0.779505 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.779505 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.282866 ) PseudoPot. # 1 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Bi 15.00 208.98040 Bi( 1.00) Sr 10.00 87.62000 Sr( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3897524 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3897524 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3897524 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3897524 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3897524 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3897524 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3897524 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3897524 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3897524 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3897524 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3897524 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3897524 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.4276220), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4276220), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4276220), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 Dense grid: 675577 G-vectors FFT dimensions: ( 125, 125, 100) Smooth grid: 172507 G-vectors FFT dimensions: ( 80, 80, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.12 Mb ( 610, 228) NL pseudopotentials 2.53 Mb ( 305, 544) Each V/rho on FFT grid 0.48 Mb ( 31250) Each G-vector array 0.07 Mb ( 9384) G-vector shells 0.03 Mb ( 4361) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.49 Mb ( 610, 912) Each subspace H/S matrix 0.35 Mb ( 152, 152) Each matrix 3.79 Mb ( 544, 2, 228) Arrays for rho mixing 3.81 Mb ( 31250, 8) Initial potential from superposition of free atoms starting charge 189.91887, renormalised to 190.00000 Starting wfc are 268 randomized atomic wfcs total cpu time spent up to now is 7.5 secs per-process dynamical memory: 86.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 9.0 total cpu time spent up to now is 40.2 secs total energy = -1631.78121425 Ry Harris-Foulkes estimate = -1631.84993771 Ry estimated scf accuracy < 0.18896290 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.95E-05, avg # of iterations = 6.2 total cpu time spent up to now is 55.2 secs total energy = -1631.73243871 Ry Harris-Foulkes estimate = -1631.88492578 Ry estimated scf accuracy < 0.36380883 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.95E-05, avg # of iterations = 6.0 total cpu time spent up to now is 69.8 secs total energy = -1631.82133985 Ry Harris-Foulkes estimate = -1631.84028852 Ry estimated scf accuracy < 0.06317863 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-05, avg # of iterations = 3.7 total cpu time spent up to now is 80.8 secs total energy = -1631.82974627 Ry Harris-Foulkes estimate = -1631.83074904 Ry estimated scf accuracy < 0.00307621 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-06, avg # of iterations = 7.2 total cpu time spent up to now is 95.5 secs total energy = -1631.83033027 Ry Harris-Foulkes estimate = -1631.83035711 Ry estimated scf accuracy < 0.00020700 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 3.0 total cpu time spent up to now is 105.6 secs total energy = -1631.83036183 Ry Harris-Foulkes estimate = -1631.83036261 Ry estimated scf accuracy < 0.00000813 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-09, avg # of iterations = 4.0 total cpu time spent up to now is 119.0 secs total energy = -1631.83036513 Ry Harris-Foulkes estimate = -1631.83036538 Ry estimated scf accuracy < 0.00000082 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-10, avg # of iterations = 3.0 total cpu time spent up to now is 129.4 secs total energy = -1631.83036528 Ry Harris-Foulkes estimate = -1631.83036529 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-11, avg # of iterations = 3.2 total cpu time spent up to now is 140.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21571 PWs) bands (ev): -27.6932 -27.6932 -27.6820 -27.6820 -27.6810 -27.6810 -27.6810 -27.6810 -27.6785 -27.6785 -27.6785 -27.6785 -27.6783 -27.6783 -27.6724 -27.6724 -27.6532 -27.6532 -27.6531 -27.6531 -15.0977 -15.0977 -15.0976 -15.0976 -15.0975 -15.0975 -15.0970 -15.0970 -15.0960 -15.0960 -15.0955 -15.0955 -15.0886 -15.0886 -15.0882 -15.0882 -15.0877 -15.0877 -15.0863 -15.0863 -15.0859 -15.0859 -15.0851 -15.0851 -12.1361 -12.1361 -12.1359 -12.1359 -12.1336 -12.1336 -12.1329 -12.1329 -12.1323 -12.1323 -12.1322 -12.1322 -12.1300 -12.1300 -12.1219 -12.1219 -12.1218 -12.1218 -12.1212 -12.1212 -12.1211 -12.1211 -12.1190 -12.1190 -12.1123 -12.1123 -12.1109 -12.1109 -12.1098 -12.1098 -12.1057 -12.1057 -12.1054 -12.1054 -12.1040 -12.1040 -10.5479 -10.5479 -10.5385 -10.5385 -10.5003 -10.5003 -10.4999 -10.4999 -10.4966 -10.4966 -10.4943 -10.4943 -10.4893 -10.4893 -10.4891 -10.4891 -10.4675 -10.4675 -10.4156 -10.4156 -9.4953 -9.4953 -9.4894 -9.4894 -9.4280 -9.4280 -9.4119 -9.4119 -9.4008 -9.4008 -9.3805 -9.3805 -9.3788 -9.3788 -9.3734 -9.3734 -9.3712 -9.3712 -9.3704 -9.3704 -9.3380 -9.3380 -9.3313 -9.3313 -9.3254 -9.3254 -9.3185 -9.3185 -9.3035 -9.3035 -9.2854 -9.2854 -9.2680 -9.2680 -9.2663 -9.2663 -9.2331 -9.2331 -9.2267 -9.2267 -2.1131 -2.1131 -1.6964 -1.6964 -1.6961 -1.6961 -1.5242 -1.5242 -1.4902 -1.4902 -1.4833 -1.4833 4.6971 4.6971 4.9969 4.9969 5.1414 5.1414 5.2119 5.2119 5.3875 5.3875 5.8053 5.8053 6.3223 6.3223 6.3566 6.3566 6.4394 6.4394 6.4491 6.4491 6.4785 6.4785 6.6727 6.6727 6.9044 6.9044 7.1409 7.1409 7.2429 7.2429 7.5378 7.5378 7.5720 7.5720 7.6575 7.6575 8.6313 8.6313 8.7461 8.7461 8.8199 8.8199 8.8588 8.8588 9.2101 9.2101 9.2123 9.2123 9.2268 9.2268 9.6849 9.6849 9.6953 9.6953 9.7073 9.7073 9.9862 9.9862 10.0959 10.0959 10.1279 10.1279 10.5501 10.5501 10.5716 10.5716 10.6638 10.6638 10.7053 10.7053 10.7070 10.7070 10.8785 10.8785 11.0107 11.0107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4276 ( 21547 PWs) bands (ev): -27.6897 -27.6897 -27.6842 -27.6842 -27.6804 -27.6804 -27.6804 -27.6804 -27.6791 -27.6791 -27.6791 -27.6791 -27.6720 -27.6720 -27.6683 -27.6683 -27.6594 -27.6594 -27.6586 -27.6586 -15.0977 -15.0977 -15.0976 -15.0976 -15.0976 -15.0976 -15.0972 -15.0972 -15.0958 -15.0958 -15.0956 -15.0956 -15.0879 -15.0879 -15.0877 -15.0877 -15.0871 -15.0871 -15.0867 -15.0867 -15.0864 -15.0864 -15.0857 -15.0857 -12.1374 -12.1374 -12.1367 -12.1367 -12.1353 -12.1353 -12.1333 -12.1333 -12.1322 -12.1322 -12.1321 -12.1321 -12.1264 -12.1264 -12.1231 -12.1231 -12.1217 -12.1217 -12.1216 -12.1216 -12.1210 -12.1210 -12.1204 -12.1204 -12.1098 -12.1098 -12.1093 -12.1093 -12.1076 -12.1076 -12.1066 -12.1066 -12.1066 -12.1066 -12.1047 -12.1047 -10.5223 -10.5223 -10.5194 -10.5194 -10.4997 -10.4997 -10.4996 -10.4996 -10.4993 -10.4993 -10.4979 -10.4979 -10.4922 -10.4922 -10.4811 -10.4811 -10.4730 -10.4730 -10.4342 -10.4342 -9.4627 -9.4627 -9.4486 -9.4486 -9.4215 -9.4215 -9.4149 -9.4149 -9.4067 -9.4067 -9.3815 -9.3815 -9.3769 -9.3769 -9.3713 -9.3713 -9.3659 -9.3659 -9.3573 -9.3573 -9.3460 -9.3460 -9.3377 -9.3377 -9.3374 -9.3374 -9.3056 -9.3056 -9.3048 -9.3048 -9.2885 -9.2885 -9.2832 -9.2832 -9.2775 -9.2775 -9.2735 -9.2735 -9.2706 -9.2706 -1.9713 -1.9713 -1.6776 -1.6776 -1.6405 -1.6405 -1.6391 -1.6391 -1.5369 -1.5369 -1.5319 -1.5319 4.9672 4.9672 5.0204 5.0204 5.1769 5.1769 5.2590 5.2590 5.3218 5.3218 5.7765 5.7765 5.9247 5.9247 6.1473 6.1473 6.4564 6.4564 6.4618 6.4618 6.7122 6.7122 6.8338 6.8338 6.9049 6.9049 6.9354 6.9354 7.2229 7.2229 7.4763 7.4763 7.5121 7.5121 7.6518 7.6518 8.1932 8.1932 8.3412 8.3412 9.2451 9.2451 9.2683 9.2683 9.2798 9.2798 9.3933 9.3933 9.4209 9.4209 9.6474 9.6474 9.9461 9.9461 10.1782 10.1782 10.2001 10.2001 10.2004 10.2004 10.4357 10.4357 10.4388 10.4388 10.4577 10.4577 10.6905 10.6905 10.7251 10.7251 10.7896 10.7896 11.0314 11.0314 11.0437 11.0441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 21574 PWs) bands (ev): -27.6907 -27.6907 -27.6848 -27.6848 -27.6819 -27.6819 -27.6816 -27.6816 -27.6810 -27.6810 -27.6785 -27.6785 -27.6744 -27.6744 -27.6719 -27.6719 -27.6531 -27.6531 -27.6531 -27.6531 -15.0981 -15.0981 -15.0976 -15.0976 -15.0974 -15.0974 -15.0963 -15.0963 -15.0961 -15.0961 -15.0959 -15.0959 -15.0884 -15.0884 -15.0883 -15.0883 -15.0878 -15.0878 -15.0862 -15.0862 -15.0857 -15.0857 -15.0852 -15.0852 -12.1409 -12.1409 -12.1372 -12.1372 -12.1352 -12.1352 -12.1332 -12.1332 -12.1293 -12.1293 -12.1283 -12.1283 -12.1259 -12.1259 -12.1238 -12.1238 -12.1219 -12.1219 -12.1210 -12.1210 -12.1206 -12.1206 -12.1197 -12.1197 -12.1120 -12.1120 -12.1117 -12.1117 -12.1102 -12.1102 -12.1061 -12.1061 -12.1050 -12.1050 -12.1040 -12.1040 -10.5458 -10.5458 -10.5399 -10.5399 -10.5067 -10.5067 -10.5056 -10.5056 -10.5003 -10.5003 -10.4916 -10.4916 -10.4873 -10.4873 -10.4768 -10.4768 -10.4567 -10.4567 -10.4283 -10.4283 -9.4940 -9.4940 -9.4897 -9.4897 -9.4317 -9.4317 -9.4239 -9.4239 -9.3903 -9.3903 -9.3827 -9.3827 -9.3777 -9.3777 -9.3696 -9.3696 -9.3648 -9.3648 -9.3571 -9.3571 -9.3486 -9.3486 -9.3350 -9.3350 -9.3125 -9.3125 -9.3098 -9.3098 -9.3069 -9.3069 -9.2908 -9.2908 -9.2829 -9.2829 -9.2700 -9.2700 -9.2336 -9.2336 -9.2252 -9.2252 -2.0003 -2.0003 -1.7771 -1.7771 -1.7451 -1.7451 -1.5297 -1.5297 -1.4974 -1.4974 -1.4618 -1.4618 4.7637 4.7637 5.0029 5.0029 5.1606 5.1606 5.3149 5.3149 5.3907 5.3907 5.6815 5.6815 6.0590 6.0590 6.2927 6.2927 6.3960 6.3960 6.5136 6.5136 6.6802 6.6802 6.7366 6.7366 6.7879 6.7879 6.9943 6.9943 7.0382 7.0382 7.4345 7.4345 7.6036 7.6036 8.0071 8.0071 8.2254 8.2254 8.8474 8.8474 9.0186 9.0186 9.3192 9.3192 9.3873 9.3873 9.3947 9.3947 9.5602 9.5602 9.7284 9.7284 9.7697 9.7697 9.8140 9.8140 9.9844 9.9844 10.1683 10.1683 10.2359 10.2359 10.2899 10.2899 10.3631 10.3631 10.4693 10.4693 10.6080 10.6080 10.8713 10.8713 10.9353 10.9353 11.1366 11.1366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.4276 ( 21582 PWs) bands (ev): -27.6877 -27.6877 -27.6835 -27.6835 -27.6826 -27.6826 -27.6806 -27.6806 -27.6803 -27.6803 -27.6797 -27.6797 -27.6705 -27.6705 -27.6683 -27.6683 -27.6592 -27.6592 -27.6587 -27.6587 -15.0980 -15.0980 -15.0977 -15.0977 -15.0971 -15.0971 -15.0966 -15.0966 -15.0961 -15.0961 -15.0960 -15.0960 -15.0879 -15.0879 -15.0877 -15.0877 -15.0872 -15.0872 -15.0867 -15.0867 -15.0862 -15.0862 -15.0858 -15.0858 -12.1408 -12.1408 -12.1388 -12.1388 -12.1352 -12.1352 -12.1326 -12.1326 -12.1290 -12.1290 -12.1272 -12.1272 -12.1254 -12.1254 -12.1239 -12.1239 -12.1229 -12.1229 -12.1222 -12.1222 -12.1215 -12.1215 -12.1205 -12.1205 -12.1103 -12.1103 -12.1098 -12.1098 -12.1082 -12.1082 -12.1068 -12.1068 -12.1058 -12.1058 -12.1049 -12.1049 -10.5225 -10.5225 -10.5196 -10.5196 -10.5089 -10.5089 -10.5024 -10.5024 -10.4948 -10.4948 -10.4913 -10.4913 -10.4840 -10.4840 -10.4792 -10.4792 -10.4703 -10.4703 -10.4455 -10.4455 -9.4590 -9.4590 -9.4487 -9.4487 -9.4252 -9.4252 -9.4059 -9.4059 -9.3994 -9.3994 -9.3887 -9.3887 -9.3776 -9.3776 -9.3727 -9.3727 -9.3630 -9.3630 -9.3601 -9.3601 -9.3518 -9.3518 -9.3444 -9.3444 -9.3320 -9.3320 -9.3122 -9.3122 -9.3009 -9.3009 -9.2924 -9.2924 -9.2841 -9.2841 -9.2786 -9.2786 -9.2710 -9.2710 -9.2656 -9.2656 -1.8769 -1.8769 -1.7040 -1.7040 -1.7013 -1.7013 -1.5967 -1.5967 -1.5722 -1.5722 -1.5488 -1.5488 4.8899 4.8899 5.0156 5.0156 5.1260 5.1260 5.1653 5.1653 5.3892 5.3892 5.5942 5.5942 6.1357 6.1357 6.2206 6.2206 6.4566 6.4566 6.5369 6.5369 6.6786 6.6786 6.7830 6.7830 6.9976 6.9976 7.0353 7.0353 7.1026 7.1026 7.4617 7.4617 7.5274 7.5274 7.6467 7.6467 8.3718 8.3718 8.4872 8.4872 9.2242 9.2242 9.3655 9.3655 9.5117 9.5117 9.5707 9.5707 9.8207 9.8207 9.8602 9.8602 9.9258 9.9258 10.0265 10.0265 10.1249 10.1249 10.1938 10.1938 10.2507 10.2507 10.3538 10.3538 10.4251 10.4251 10.5043 10.5043 10.5352 10.5352 10.8137 10.8137 10.8681 10.8681 10.9289 10.9289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9689 0.9689 0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 21558 PWs) bands (ev): -27.6869 -27.6869 -27.6863 -27.6863 -27.6863 -27.6863 -27.6819 -27.6819 -27.6791 -27.6791 -27.6791 -27.6791 -27.6726 -27.6726 -27.6726 -27.6726 -27.6531 -27.6531 -27.6531 -27.6531 -15.0978 -15.0978 -15.0975 -15.0975 -15.0975 -15.0975 -15.0967 -15.0967 -15.0961 -15.0961 -15.0957 -15.0957 -15.0886 -15.0886 -15.0882 -15.0882 -15.0877 -15.0877 -15.0863 -15.0863 -15.0857 -15.0857 -15.0851 -15.0851 -12.1417 -12.1417 -12.1384 -12.1384 -12.1344 -12.1344 -12.1324 -12.1324 -12.1306 -12.1306 -12.1276 -12.1276 -12.1243 -12.1243 -12.1241 -12.1241 -12.1219 -12.1219 -12.1214 -12.1214 -12.1205 -12.1205 -12.1196 -12.1196 -12.1127 -12.1127 -12.1103 -12.1103 -12.1102 -12.1102 -12.1077 -12.1077 -12.1044 -12.1044 -12.1038 -12.1038 -10.5435 -10.5435 -10.5419 -10.5419 -10.5100 -10.5100 -10.5041 -10.5041 -10.5011 -10.5011 -10.4921 -10.4921 -10.4918 -10.4918 -10.4638 -10.4638 -10.4457 -10.4457 -10.4449 -10.4449 -9.4934 -9.4934 -9.4897 -9.4897 -9.4336 -9.4336 -9.4284 -9.4284 -9.3907 -9.3907 -9.3748 -9.3748 -9.3746 -9.3746 -9.3727 -9.3727 -9.3615 -9.3615 -9.3559 -9.3559 -9.3480 -9.3480 -9.3275 -9.3275 -9.3149 -9.3149 -9.3081 -9.3081 -9.3074 -9.3074 -9.2997 -9.2997 -9.2826 -9.2826 -9.2775 -9.2775 -9.2302 -9.2302 -9.2264 -9.2264 -1.8662 -1.8662 -1.8642 -1.8642 -1.7818 -1.7818 -1.5834 -1.5834 -1.4605 -1.4605 -1.4595 -1.4595 5.0197 5.0197 5.0514 5.0514 5.0937 5.0937 5.1828 5.1828 5.3207 5.3207 5.5393 5.5393 6.0311 6.0311 6.1702 6.1702 6.3495 6.3495 6.6219 6.6219 6.7801 6.7801 6.7925 6.7925 6.8172 6.8172 6.9152 6.9152 7.0608 7.0608 7.5200 7.5200 7.7319 7.7319 7.7931 7.7931 8.3305 8.3305 8.8809 8.8810 8.9276 8.9276 9.0092 9.0092 9.6267 9.6267 9.6737 9.6737 9.6796 9.6797 9.7138 9.7138 9.9409 9.9409 10.0044 10.0044 10.0473 10.0473 10.0728 10.0728 10.0896 10.0896 10.2756 10.2756 10.3903 10.3903 10.5246 10.5246 10.6083 10.6083 10.7037 10.7037 10.9615 10.9615 11.1362 11.1362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.4276 ( 21549 PWs) bands (ev): -27.6856 -27.6856 -27.6832 -27.6832 -27.6832 -27.6832 -27.6831 -27.6831 -27.6800 -27.6800 -27.6800 -27.6800 -27.6691 -27.6691 -27.6691 -27.6691 -27.6589 -27.6589 -27.6589 -27.6589 -15.0978 -15.0978 -15.0977 -15.0977 -15.0971 -15.0971 -15.0965 -15.0965 -15.0964 -15.0964 -15.0960 -15.0960 -15.0880 -15.0880 -15.0876 -15.0876 -15.0870 -15.0870 -15.0868 -15.0868 -15.0863 -15.0863 -15.0857 -15.0857 -12.1413 -12.1413 -12.1398 -12.1398 -12.1339 -12.1339 -12.1327 -12.1327 -12.1285 -12.1285 -12.1270 -12.1270 -12.1246 -12.1246 -12.1239 -12.1239 -12.1227 -12.1227 -12.1226 -12.1226 -12.1220 -12.1220 -12.1205 -12.1205 -12.1109 -12.1109 -12.1090 -12.1090 -12.1082 -12.1082 -12.1077 -12.1077 -12.1054 -12.1054 -12.1050 -12.1050 -10.5238 -10.5238 -10.5189 -10.5189 -10.5109 -10.5109 -10.5001 -10.5001 -10.4967 -10.4967 -10.4906 -10.4906 -10.4842 -10.4842 -10.4710 -10.4710 -10.4619 -10.4619 -10.4604 -10.4604 -9.4576 -9.4576 -9.4476 -9.4476 -9.4297 -9.4297 -9.4030 -9.4030 -9.3916 -9.3916 -9.3877 -9.3877 -9.3751 -9.3751 -9.3699 -9.3699 -9.3641 -9.3641 -9.3636 -9.3636 -9.3553 -9.3553 -9.3476 -9.3476 -9.3420 -9.3420 -9.3106 -9.3106 -9.2985 -9.2985 -9.2933 -9.2933 -9.2842 -9.2842 -9.2788 -9.2788 -9.2671 -9.2671 -9.2664 -9.2664 -1.7639 -1.7639 -1.7627 -1.7627 -1.7270 -1.7270 -1.6271 -1.6271 -1.5604 -1.5604 -1.5602 -1.5602 5.0233 5.0233 5.0432 5.0432 5.1060 5.1060 5.1356 5.1356 5.1591 5.1591 5.4446 5.4446 6.1840 6.1840 6.3288 6.3288 6.4629 6.4629 6.6643 6.6643 6.6748 6.6748 6.7586 6.7586 7.0201 7.0201 7.1038 7.1038 7.1599 7.1599 7.4723 7.4723 7.4751 7.4751 7.6945 7.6945 8.3973 8.3973 8.7042 8.7042 9.0998 9.0998 9.1294 9.1294 9.6982 9.6982 9.7012 9.7012 9.8426 9.8426 9.9123 9.9123 9.9495 9.9495 9.9636 9.9636 10.0632 10.0632 10.1243 10.1243 10.1544 10.1544 10.3578 10.3578 10.3941 10.3942 10.4789 10.4789 10.6638 10.6638 10.8084 10.8084 10.8188 10.8188 11.0161 11.0162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8266 0.8266 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.4185 ev ! total energy = -1631.83036529 Ry Harris-Foulkes estimate = -1631.83036529 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -613.86733476 Ry hartree contribution = 378.40758111 Ry xc contribution = -377.51623161 Ry ewald contribution = -1018.85408060 Ry smearing contrib. (-TS) = -0.00029942 Ry convergence has been achieved in 9 iterations Writing output data file Sr5Bi3.save init_run : 4.64s CPU 4.92s WALL ( 1 calls) electrons : 129.17s CPU 133.18s WALL ( 1 calls) Called by init_run: wfcinit : 3.26s CPU 3.32s WALL ( 1 calls) potinit : 0.15s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 110.54s CPU 111.23s WALL ( 10 calls) sum_band : 14.83s CPU 16.55s WALL ( 10 calls) v_of_rho : 0.31s CPU 0.34s WALL ( 10 calls) v_h : 0.03s CPU 0.03s WALL ( 10 calls) v_xc : 0.28s CPU 0.31s WALL ( 10 calls) newd : 3.42s CPU 5.05s WALL ( 10 calls) mix_rho : 0.20s CPU 0.21s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.18s WALL ( 126 calls) cegterg : 106.60s CPU 107.25s WALL ( 60 calls) Called by sum_band: sum_band:bec : 1.35s CPU 1.33s WALL ( 60 calls) addusdens : 2.34s CPU 3.92s WALL ( 10 calls) Called by *egterg: h_psi : 54.03s CPU 54.57s WALL ( 381 calls) s_psi : 9.93s CPU 9.91s WALL ( 381 calls) g_psi : 0.09s CPU 0.09s WALL ( 315 calls) cdiaghg : 31.80s CPU 31.98s WALL ( 369 calls) cegterg:over : 5.25s CPU 5.26s WALL ( 315 calls) cegterg:upda : 4.32s CPU 4.26s WALL ( 315 calls) cegterg:last : 1.57s CPU 1.55s WALL ( 60 calls) cdiaghg:chol : 1.78s CPU 1.76s WALL ( 369 calls) cdiaghg:inve : 1.42s CPU 1.49s WALL ( 369 calls) cdiaghg:para : 2.70s CPU 2.79s WALL ( 738 calls) Called by h_psi: h_psi:vloc : 40.25s CPU 40.85s WALL ( 381 calls) h_psi:vnl : 13.52s CPU 13.49s WALL ( 381 calls) add_vuspsi : 7.03s CPU 6.97s WALL ( 381 calls) General routines calbec : 8.82s CPU 8.85s WALL ( 441 calls) fft : 1.00s CPU 1.08s WALL ( 304 calls) ffts : 0.05s CPU 0.05s WALL ( 80 calls) fftw : 43.69s CPU 44.39s WALL ( 178456 calls) interpolate : 0.27s CPU 0.29s WALL ( 80 calls) Parallel routines fft_scatter : 25.88s CPU 26.29s WALL ( 178840 calls) PWSCF : 2m20.34s CPU 2m26.78s WALL This run was terminated on: 23:41:34 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=